bis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine)

C294H235N13 — CID 160826899

IUPACbis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine)
SMILESCCN(C)CC.CCN(C)CC.CCN(CC)c1ccc2c3c(-c4ccccc4)c4c5cccc6cccc(c4c(-c4ccccc4)c3c3cccc1c32)c65.CCN(CC)c1ccc2c3c(-c4ccccc4)c4c5cccc6cccc(c4c(-c4ccccc4)c3c3cccc1c32)c65.CN1CCCC1.CN1CCCC1.N#CC(=Cc1ccc2c3c(-c4ccccc4)c4c5cccc6c(N(c7ccccc7)c7ccccc7)ccc(c4c(-c4ccccc4)c3c3cccc1c23)c65)c1ccccc1.N#CC(C#N)=Cc1ccc2c3c(-c4ccccc4)c4c5cccc6c(N7CCCCC7)ccc(c4c(-c4ccccc4)c3c3cccc1c23)c65.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6ccc(N7CCCC7)c7cccc(c23)c76)c54)cc1.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6ccc(N7CCCC7)c7cccc(c23)c76)c54)cc1
InChIInChI=1S/C59H36N2.C47H31N3.2C42H29N.2C42H31N.2C5H11N.2C5H13N/c60-37-42(38-18-6-1-7-19-38)36-41-32-33-49-54-45(41)28-16-30-47(54)56-52(39-20-8-2-9-21-39)59-50-34-35-51(61(43-24-12-4-13-25-43)44-26-14-5-15-27-44)46-29-17-31-48(55(46)50)57(59)53(58(49)56)40-22-10-3-11-23-40;48-27-29(28-49)26-32-20-21-37-42-33(32)16-10-18-35(42)44-40(30-12-4-1-5-13-30)47-38-22-23-39(50-24-8-3-9-25-50)34-17-11-19-36(43(34)38)45(47)41(46(37)44)31-14-6-2-7-15-31;2*1-3-12-27(13-4-1)36-39-30-19-9-16-26-17-10-20-31(35(26)30)40(39)37(28-14-5-2-6-15-28)42-33-22-23-34(43-24-7-8-25-43)29-18-11-21-32(38(29)33)41(36)42;2*1-3-43(4-2)34-25-24-33-38-29(34)20-13-23-32(38)41-36(27-14-7-5-8-15-27)39-30-21-11-18-26-19-12-22-31(35(26)30)40(39)37(42(33)41)28-16-9-6-10-17-28;2*1-6-4-2-3-5-6;2*1-4-6(3)5-2/h1-36H;1-2,4-7,10-23,26H,3,8-9,24-25H2;2*1-6,9-23H,7-8,24-25H2;2*5-25H,3-4H2,1-2H3;2*2-5H2,1H3;2*4-5H2,1-3H3
InChIKeySGHHJRUVOXNKPZ-UHFFFAOYSA-N
MW3950.20 g/mol
LogP78.08
Rot. Bonds31

About bis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine)

bis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine) (PubChem CID 160826899) has the molecular formula C294H235N13 and a molecular weight of 3950.20 g/mol. Its IUPAC name is bis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine).

Molecular Properties

Compound Namebis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine)
PubChem CID160826899
Molecular FormulaC294H235N13
Molecular Weight3950.20 g/mol
Exact Mass3946.88
IUPAC Namebis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine)
SMILESCCN(C)CC.CCN(C)CC.CCN(CC)c1ccc2c3c(-c4ccccc4)c4c5cccc6cccc(c4c(-c4ccccc4)c3c3cccc1c32)c65.CCN(CC)c1ccc2c3c(-c4ccccc4)c4c5cccc6cccc(c4c(-c4ccccc4)c3c3cccc1c32)c65.CN1CCCC1.CN1CCCC1.N#CC(=Cc1ccc2c3c(-c4ccccc4)c4c5cccc6c(N(c7ccccc7)c7ccccc7)ccc(c4c(-c4ccccc4)c3c3cccc1c23)c65)c1ccccc1.N#CC(C#N)=Cc1ccc2c3c(-c4ccccc4)c4c5cccc6c(N7CCCCC7)ccc(c4c(-c4ccccc4)c3c3cccc1c23)c65.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6ccc(N7CCCC7)c7cccc(c23)c76)c54)cc1.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6ccc(N7CCCC7)c7cccc(c23)c76)c54)cc1
InChIInChI=1S/C59H36N2.C47H31N3.2C42H29N.2C42H31N.2C5H11N.2C5H13N/c60-37-42(38-18-6-1-7-19-38)36-41-32-33-49-54-45(41)28-16-30-47(54)56-52(39-20-8-2-9-21-39)59-50-34-35-51(61(43-24-12-4-13-25-43)44-26-14-5-15-27-44)46-29-17-31-48(55(46)50)57(59)53(58(49)56)40-22-10-3-11-23-40;48-27-29(28-49)26-32-20-21-37-42-33(32)16-10-18-35(42)44-40(30-12-4-1-5-13-30)47-38-22-23-39(50-24-8-3-9-25-50)34-17-11-19-36(43(34)38)45(47)41(46(37)44)31-14-6-2-7-15-31;2*1-3-12-27(13-4-1)36-39-30-19-9-16-26-17-10-20-31(35(26)30)40(39)37(28-14-5-2-6-15-28)42-33-22-23-34(43-24-7-8-25-43)29-18-11-21-32(38(29)33)41(36)42;2*1-3-43(4-2)34-25-24-33-38-29(34)20-13-23-32(38)41-36(27-14-7-5-8-15-27)39-30-21-11-18-26-19-12-22-31(35(26)30)40(39)37(42(33)41)28-16-9-6-10-17-28;2*1-6-4-2-3-5-6;2*1-4-6(3)5-2/h1-36H;1-2,4-7,10-23,26H,3,8-9,24-25H2;2*1-6,9-23H,7-8,24-25H2;2*5-25H,3-4H2,1-2H3;2*2-5H2,1H3;2*4-5H2,1-3H3
InChIKeySGHHJRUVOXNKPZ-UHFFFAOYSA-N
XLogP78.08
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms307
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003950.20
LogP ≤ 578.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze bis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine) with MolForge

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Related Compounds

N,N-bis(4-methylphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine;N,4-dimethyl-N-(4-methylphenyl)aniline;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(3-N,3-N,8-N,8-N,15-N,15-N-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaene-3,8,15-triamine);bis(N-methyl-N-phenylaniline)
CID 158961985
N,N-bis(3-methylphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine
CID 23534530
(E)-3-naphthalen-1-yl-2-phenylprop-2-enenitrile
CID 7372758
4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile
CID 170381152
8-N,8-N-bis(4-butan-2-yloxyphenyl)-20-N,20-N,3,15-tetraphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8,20-diamine
CID 58890508
3,15-diphenoxy-N,N-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine
CID 23534517
8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890322
3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 3602948
8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile
CID 143477489
N,N-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21,23,25(29),26-pentadecaen-10-amine
CID 23534519
N,N,3,15-tetraphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaen-10-amine
CID 58068321
(Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 1277041

Frequently Asked Questions

What is the IUPAC name of bis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine)?
The IUPAC name of bis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine) (CID 160826899) is bis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine).
What is the SMILES notation for bis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine)?
The canonical SMILES for bis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine) is CCN(C)CC.CCN(C)CC.CCN(CC)c1ccc2c3c(-c4ccccc4)c4c5cccc6cccc(c4c(-c4ccccc4)c3c3cccc1c32)c65.CCN(CC)c1ccc2c3c(-c4ccccc4)c4c5cccc6cccc(c4c(-c4ccccc4)c3c3cccc1c32)c65.CN1CCCC1.CN1CCCC1.N#CC(=Cc1ccc2c3c(-c4ccccc4)c4c5cccc6c(N(c7ccccc7)c7ccccc7)ccc(c4c(-c4ccccc4)c3c3cccc1c23)c65)c1ccccc1.N#CC(C#N)=Cc1ccc2c3c(-c4ccccc4)c4c5cccc6c(N7CCCCC7)ccc(c4c(-c4ccccc4)c3c3cccc1c23)c65.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6ccc(N7CCCC7)c7cccc(c23)c76)c54)cc1.c1ccc(-c2c3c4cccc5cccc(c3c(-c3ccccc3)c3c6ccc(N7CCCC7)c7cccc(c23)c76)c54)cc1.
What is the InChIKey of bis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine)?
The InChIKey is SGHHJRUVOXNKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N2.C47H31N3.2C42H29N.2C42H31N.2C5H11N.2C5H13N/c60-37-42(38-18-6-1-7-19-38)36-41-32-33-49-54-45(41)28-16-30-47(54)56-52(39-20-8-2-9-21-39)59-50-34-35-51(61(43-24-12-4-13-25-43)44-26-14-5-15-27-44)46-29-17-31-48(55(46)50)57(59)53(58(49)56)40-22-10-3-11-23-40;48-27-29(28-49)26-32-20-21-37-42-33(32)16-10-18-35(42)44-40(30-12-4-1-5-13-30)47-38-22-23-39(50-24-8-3-9-25-50)34-17-11-19-36(43(34)38)45(47)41(46(37)44)31-14-6-2-7-15-31;2*1-3-12-27(13-4-1)36-39-30-19-9-16-26-17-10-20-31(35(26)30)40(39)37(28-14-5-2-6-15-28)42-33-22-23-34(43-24-7-8-25-43)29-18-11-21-32(38(29)33)41(36)42;2*1-3-43(4-2)34-25-24-33-38-29(34)20-13-23-32(38)41-36(27-14-7-5-8-15-27)39-30-21-11-18-26-19-12-22-31(35(26)30)40(39)37(42(33)41)28-16-9-6-10-17-28;2*1-6-4-2-3-5-6;2*1-4-6(3)5-2/h1-36H;1-2,4-7,10-23,26H,3,8-9,24-25H2;2*1-6,9-23H,7-8,24-25H2;2*5-25H,3-4H2,1-2H3;2*2-5H2,1H3;2*4-5H2,1-3H3.
What are the key properties of bis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine)?
bis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine) has a molecular weight of 3950.20 g/mol, XLogP of 78.08, 31 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-diethyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine);bis(1-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)pyrrolidine);3-[3,15-diphenyl-20-(N-phenylanilino)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl]-2-phenylprop-2-enenitrile;2-[(3,15-diphenyl-20-piperidin-1-yl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)methylidene]propanedinitrile;bis(N-ethyl-N-methylethanamine);bis(1-methylpyrrolidine) is sourced from PubChem (CID 160826899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).